benzofuran-6-carboxylic acid CAS#: 77095-51-3; ChemWhat Code: 1140908
Identification
| Product Name | benzofuran-6-carboxylic acid |
| IUPAC Name | 1-benzofuran-6-carboxylic acid |
| Molecular Structure |  |
| CAS Registry Number | 77095-51-3 |
| EINECS Number | No data available |
| MDL Number | MFCD01006751 |
| Beilstein Registry Number | No data available |
| Synonyms | benzofuran-6-carboxylic acid, 1-benzofuran-6-carboxylic acid, benzofuran 6-formic acid, 6-carboxy-benzofuran, 6-Carboxy-benzofuran, Benzofuran-6-carbonsaeure |
| Molecular Formula | C9H6O3 |
| Molecular Weight | 162.142 |
| InChI | InChI=1S/C9H6O3/c10-9(11)7-2-1-6-3-4-12-8(6)5-7/h1-5H,(H,10,11) |
| InChI Key | RVDHGRQELZPGCO-UHFFFAOYSA-N |
| Canonical SMILES | c1cc(cc2c1cco2)C(=O)O |
| Patent Information |
| No data available |
Physical Data
| Appearance | White powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 184 – 185 | H2O |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz | Original Text (NMR Spectroscopy) |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 | |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 | |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 | |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 | |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | 125 | |
| 1H | d(4)-methanol | 400 | 1H NMR (400 MHz, CD30D) : # 8.14 (s, 1H), 7.92 (m, X2H), 7.67 (d, J=8. 5 Hz, 1H), 6.92 (s, 1H) ppm | |
| Chemical shifts | 1H | CDCl3, dimethylsulfoxide-d6 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | |
| Reflection spectrum |
| Description (Mass Spectrometry) | Comment (Mass Spectrometry) |
| electrospray ionisation (ESI), spectrum | |
| ESI (Electrospray ionisation) | Molecular peak |
| HRMS (High resolution mass spectrometry), FAB (Fast atom bombardment) | Molecular peak |
| Description (UV/VIS Spectroscopy) |
| Spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With lithium hydroxide; water In tetrahydrofuran at 20℃; for 1h; | 100% |
| Stage #1: methyl benzofuran-6-carboxylate With lithium hydroxide In methanol; water at 20℃; Stage #2: With hydrogenchloride In water | 97% |
| With water; lithium hydroxide In methanol | 97% |
| With hydrogenchloride In dichloromethane; water at 20℃; for 2h; Solvent; Reagent/catalyst; | 95% |
| With potassium hydroxide In methanol at 100℃; | 87% |
| With sodium hydroxide In methanol; water at 20 – 35℃; for 1h; Large scale; | 33% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) For more detailed information, please visit ECHA C&L website |
| Source: European Chemicals Agency (ECHA) License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page. License URL: https://echa.europa.eu/web/guest/legal-notice Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446 Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database |
Other Data
| Transportation | Not dangerous goods |
| Under the room temperature and away from light | |
| HS Code | 294200 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 162.145 |
| logP | 1.68 |
| HBA | 2 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 50.44 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Use Pattern |
| benzofuran-6-carboxylic acid CAS#: 77095-51-3 General chemicals |
| benzofuran-6-carboxylic acid CAS#: 77095-51-3 process for preparation of lifitegrast in combination with a non chlorinated carboxyl activating agent |
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